(4aR,7aS)-1-acetyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 516028
• 分子式: C13H17N3O4S2
• 平均质量: 343.42178
• 单一同位素质量: 343.06604804
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ncs3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1scnc1C
• InChI: InChI=1S/C13H17N3O4S2/c1-8-12(21-7-14-8)13(18)16-4-3-15(9(2)17)10-5-22(19,20)6-11(10)16/h7,10-11H,3-6H2,1-2H3/t10-,11+/m1/s1
• InChIKey: JVMWOJYDDVRRCT-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9522685
• LogD (pH = 7.4): -1.9522547
• Log P: -1.9522545
• 摩尔折射率: 79.7773 cm^3
• 极化性: 31.594217 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -2.23
• LOG S: -1.11
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 1